Details of the Drug

General Information of Drug (ID: DM7E9HA)

• Drug Name: PMID29649907-Compound-32
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 470.6
  Logarithm of the Partition Coefficient (xlogp); 6.2
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C30H34N2O3
  IUPAC Name: methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]phenyl]prop-2-enoate
  Canonical SMILES: CC(C)(C)C(=O)N(CC1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C)C3=CC=CC(=C3)/C=C/C(=O)OC
  InChI: InChI=1S/C30H34N2O3/c1-30(2,3)29(34)32(27-9-7-8-22(20-27)12-19-28(33)35-6)21-23-10-13-24(14-11-23)25-15-17-26(18-16-25)31(4)5/h7-20H,21H2,1-6H3/b19-12+
  InChIKey: CROILKLCCCWJNU-XDHOZWIPSA-N
• Cross-matching ID:
  PubChem CID: 126696931
  TTD ID: D0UW8Q

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Farnesoid X-activated receptor (FXR)	TTS4UGC	NR1H4_HUMAN	Agonist	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Farnesoid X-activated receptor (FXR)	DTT	NR1H4	5.72E-01	0.39	1.68

References

• [1] Farnesoid X receptor modulators 2014-present: a patent review.Expert Opin Ther Pat. 2018 May;28(5):351-364.